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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.728589
Energy at 298.15K
HF Energy	-498.464519
Nuclear repulsion energy	45.493708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3078	9.02
2	A'	1506	1407	17.25
3	A'	886	828	38.41
4	A'	335	313	68.23
5	A"	3448	3222	0.23
6	A"	1057	988	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.116	0.000
Cl2	-0.011	-0.583	0.000
H3	0.126	1.611	0.942
H4	0.126	1.611	-0.942

	C1	Cl2	H3	H4
C1		1.6988	1.0732	1.0732
Cl2	1.6988		2.3917	2.3917
H3	1.0732	2.3917		1.8845
H4	1.0732	2.3917	1.8845

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-498.728532
Energy at 298.15K
HF Energy	-498.464354
Nuclear repulsion energy	45.529052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3088	7.25
2	A₁	1506	1407	17.89
3	A₁	890	831	36.74
4	B₁	242i	226i	81.54
5	B₂	3461	3234	0.02
6	B₂	1051	982	0.14

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.946	-1.618
H4	-0.946	-1.618

	C1	Cl2	H3	H4
C1		1.6964	1.0722	1.0722
Cl2	1.6964		2.3960	2.3960
H3	1.0722	2.3960		1.8917
H4	1.0722	2.3960	1.8917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.482		Br2	C1	H4	117.482
H3	C1	H4	122.797

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.095		Br2	C1	H4	118.095
H3	C1	H4	123.809

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)